methyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate

C9H13NO2 — CID 126657003

IUPACmethyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(C(=O)OC)\C(N)=C/C
InChIInChI=1S/C9H13NO2/c1-4-6-7(8(10)5-2)9(11)12-3/h4-6H,1,10H2,2-3H3/b7-6+,8-5+
InChIKeyISYUXGYSEYIWNS-ZCOYIIAOSA-N
MW167.21 g/mol
LogP1.13
Rot. Bonds3

About methyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate

methyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate (PubChem CID 126657003) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate
PubChem CID126657003
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(C(=O)OC)\C(N)=C/C
InChIInChI=1S/C9H13NO2/c1-4-6-7(8(10)5-2)9(11)12-3/h4-6H,1,10H2,2-3H3/b7-6+,8-5+
InChIKeyISYUXGYSEYIWNS-ZCOYIIAOSA-N
XLogP1.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[(Z)-1-amino-2-fluoroethenyl]but-2-enoate
CID 117830500
methyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate
CID 118422298
methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate
CID 143172236
Methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 143307115
methyl (2E)-2-(1-aminoethenyl)-4-fluoropenta-2,4-dienoate
CID 155266798
Methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 71445290
1,4-Cyclopentadiene-1-carboxylic acid, 3-(1-aminoethylidene)-, methyl ester
CID 5367342
Methyl 5-aminocyclopenta-1,4-diene-1-carboxylate
CID 59648596
Methyl 3-amino-2-methylbenzene-5-ide-1-carboxylate;yttrium
CID 59696394
Methyl 2-(3-aminocyclohexa-2,4-dien-1-ylidene)acetate
CID 66758733
Methyl 5-aminocyclohepta-1,3,4,6-tetraene-1-carboxylate
CID 88226636
methyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate
CID 88267253

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate?
The IUPAC name of methyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate (CID 126657003) is methyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate is C=C/C=C(C(=O)OC)\C(N)=C/C.
What is the InChIKey of methyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate?
The InChIKey is ISYUXGYSEYIWNS-ZCOYIIAOSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-6-7(8(10)5-2)9(11)12-3/h4-6H,1,10H2,2-3H3/b7-6+,8-5+.
What are the key properties of methyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate?
methyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate has a molecular weight of 167.21 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate is sourced from PubChem (CID 126657003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).